N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 680338
• 分子式: C20H23ClFN3O
• 平均质量: 375.8675232
• 单一同位素质量: 375.15136827
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H23ClFN3O/c21-17-7-4-8-18(22)16(17)12-25(14-9-10-14)20(26)15-11-23-24-19(15)13-5-2-1-3-6-13/h4,7-8,11,13-14H,1-3,5-6,9-10,12H2,(H,23,24)
• InChIKey: MWLHHXCXNLVJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-3-cyclohexyl-N-cyclopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.151777
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7569685
• LogD (pH = 7.4): 4.7570014
• Log P: 4.757079
• 摩尔折射率: 101.2559 cm^3
• 极化性: 38.015335 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.2
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5